A novel approach to the electronic structure and surface composition investigations of tin-oxygen system materials by means of X-ray absorption spectroscopy combined with ab initio calculations

作者：Manyakin M D; Kurganskii S I; Dubrovskii O I; Chuvenkova O A; Domashevskaya E P; Ryabtsev S V; Ovsyannikov R; Turishchev S Yu

来源：Computational Materials Science, 2016, 121: 119-123.

DOI：10.1016/j.commatsci.2016.04.034

• Electronic structure
• Ab initio calculations
• Tin oxides
• X-ray absorption near edge structure
• Synchrotron radiation

A novel approach to the comprehensive study of the tin-oxygen compounds electronic structure and phase composition is reported. X-ray absorption fine structure relative to Sn M-4,M-5 edge and reflecting density of p- and f-electronic states in the conduction band for tin metallic foil, bulk SnO and SnO2 oxides and tin oxide nanolayers have been obtained using synchrotron radiation. Same absorption edges of metallic tin single crystal, SnO, tetragonal and orthorhombic SnO2 have been ab initio calculated for the first time. Peculiarities of the experimental spectra fine structure transformation have been precisely analyzed and connected with changes in the surface composition of materials under study. The technique of materials composition semiquantitative estimation in tin-oxygen system by means of linear combination fitting of the calculated spectra was discussed.

• 出版日期2016-8